5-(4-methoxybutan-2-yl)undecane;3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl(oct-7-ynyl)amino]heptanoate

C51H101NO5 — CID 171564243

IUPAC5-(4-methoxybutan-2-yl)undecane;3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl(oct-7-ynyl)amino]heptanoate
SMILESC#CCCCCCCN(CCCCCO)CC(O)CCCCC(=O)OCCC(CCCCC)CCCCCCC.CCCCCCC(CCCC)C(C)CCOC
InChIInChI=1S/C35H67NO4.C16H34O/c1-4-7-10-12-14-20-28-36(29-21-15-22-30-37)32-34(38)25-18-19-26-35(39)40-31-27-33(23-16-9-6-3)24-17-13-11-8-5-2;1-5-7-9-10-12-16(11-8-6-2)15(3)13-14-17-4/h1,33-34,37-38H,5-32H2,2-3H3;15-16H,5-14H2,1-4H3
InChIKeyRRWFGEIDWDRTIB-UHFFFAOYSA-N
MW808.37 g/mol
LogP13.88
Rot. Bonds43

About 5-(4-methoxybutan-2-yl)undecane;3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl(oct-7-ynyl)amino]heptanoate

5-(4-methoxybutan-2-yl)undecane;3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl(oct-7-ynyl)amino]heptanoate (PubChem CID 171564243) has the molecular formula C51H101NO5 and a molecular weight of 808.37 g/mol. Its IUPAC name is 5-(4-methoxybutan-2-yl)undecane;3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl(oct-7-ynyl)amino]heptanoate.

Molecular Properties

Compound Name5-(4-methoxybutan-2-yl)undecane;3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl(oct-7-ynyl)amino]heptanoate
PubChem CID171564243
Molecular FormulaC51H101NO5
Molecular Weight808.37 g/mol
Exact Mass807.77
IUPAC Name5-(4-methoxybutan-2-yl)undecane;3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl(oct-7-ynyl)amino]heptanoate
SMILESC#CCCCCCCN(CCCCCO)CC(O)CCCCC(=O)OCCC(CCCCC)CCCCCCC.CCCCCCC(CCCC)C(C)CCOC
InChIInChI=1S/C35H67NO4.C16H34O/c1-4-7-10-12-14-20-28-36(29-21-15-22-30-37)32-34(38)25-18-19-26-35(39)40-31-27-33(23-16-9-6-3)24-17-13-11-8-5-2;1-5-7-9-10-12-16(11-8-6-2)15(3)13-14-17-4/h1,33-34,37-38H,5-32H2,2-3H3;15-16H,5-14H2,1-4H3
InChIKeyRRWFGEIDWDRTIB-UHFFFAOYSA-N
XLogP13.88
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.37
LogP ≤ 513.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 171564266
3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate
CID 171564238
3-pentyldecyl 7-[[7-(7-ethyl-2-methylundecan-4-yl)oxy-7-oxoheptyl]-(5-hydroxypentyl)amino]-6-hydroxyheptanoate
CID 171564287
4-butyldecyl formate;4-butyldecyl 7-[2-hydroxyheptyl(5-hydroxypentyl)amino]heptanoate
CID 171564291
3-hexylundecyl 6-[[[7-(3-hexylundecoxy)-7-oxoheptyl]-(5-hydroxypentyl)amino]methyl]-7-hydroxyheptanoate
CID 172580368
[(6S)-7-[(3-butyl-2-hydroxyheptyl)-(4-hydroxybutyl)amino]-6-hydroxy-2-(octanoyloxymethyl)heptyl] octanoate
CID 171428804
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-7-hydroxyoctanoate
CID 171428744
3-pentyldecyl 7-hydroxy-6-[[2-hydroxyethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]methyl]heptanoate
CID 174364235
dec-2-ynyl 6-[4-hydroxybutyl(2-hydroxyhexyl)amino]hexanoate;pentadecan-7-ol;tungsten
CID 171073983
3-pentyldecyl 6-hydroxy-7-[2-[methyl(methyliminomethyl)amino]ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 171808097
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 171428746
3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate
CID 177226760

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxybutan-2-yl)undecane;3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl(oct-7-ynyl)amino]heptanoate?
The IUPAC name of 5-(4-methoxybutan-2-yl)undecane;3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl(oct-7-ynyl)amino]heptanoate (CID 171564243) is 5-(4-methoxybutan-2-yl)undecane;3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl(oct-7-ynyl)amino]heptanoate.
What is the SMILES notation for 5-(4-methoxybutan-2-yl)undecane;3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl(oct-7-ynyl)amino]heptanoate?
The canonical SMILES for 5-(4-methoxybutan-2-yl)undecane;3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl(oct-7-ynyl)amino]heptanoate is C#CCCCCCCN(CCCCCO)CC(O)CCCCC(=O)OCCC(CCCCC)CCCCCCC.CCCCCCC(CCCC)C(C)CCOC.
What is the InChIKey of 5-(4-methoxybutan-2-yl)undecane;3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl(oct-7-ynyl)amino]heptanoate?
The InChIKey is RRWFGEIDWDRTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H67NO4.C16H34O/c1-4-7-10-12-14-20-28-36(29-21-15-22-30-37)32-34(38)25-18-19-26-35(39)40-31-27-33(23-16-9-6-3)24-17-13-11-8-5-2;1-5-7-9-10-12-16(11-8-6-2)15(3)13-14-17-4/h1,33-34,37-38H,5-32H2,2-3H3;15-16H,5-14H2,1-4H3.
What are the key properties of 5-(4-methoxybutan-2-yl)undecane;3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl(oct-7-ynyl)amino]heptanoate?
5-(4-methoxybutan-2-yl)undecane;3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl(oct-7-ynyl)amino]heptanoate has a molecular weight of 808.37 g/mol, XLogP of 13.88, 43 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxybutan-2-yl)undecane;3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl(oct-7-ynyl)amino]heptanoate is sourced from PubChem (CID 171564243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).